1-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)thiourea

C13H20N4S — CID 853377

IUPAC1-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)thiourea
SMILESCc1cccc(NC(=S)NN2CCN(C)CC2)c1
InChIInChI=1S/C13H20N4S/c1-11-4-3-5-12(10-11)14-13(18)15-17-8-6-16(2)7-9-17/h3-5,10H,6-9H2,1-2H3,(H2,14,15,18)
InChIKeyWBVXPQGODRXOME-UHFFFAOYSA-N
MW264.40 g/mol
LogP1.44
Rot. Bonds2

About 1-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)thiourea

1-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)thiourea (PubChem CID 853377) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)thiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)thiourea
PubChem CID853377
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name1-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)thiourea
SMILESCc1cccc(NC(=S)NN2CCN(C)CC2)c1
InChIInChI=1S/C13H20N4S/c1-11-4-3-5-12(10-11)14-13(18)15-17-8-6-16(2)7-9-17/h3-5,10H,6-9H2,1-2H3,(H2,14,15,18)
InChIKeyWBVXPQGODRXOME-UHFFFAOYSA-N
XLogP1.44
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)thiourea?
The IUPAC name of 1-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)thiourea (CID 853377) is 1-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)thiourea.
What is the SMILES notation for 1-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)thiourea?
The canonical SMILES for 1-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)thiourea is Cc1cccc(NC(=S)NN2CCN(C)CC2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)thiourea?
The InChIKey is WBVXPQGODRXOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-11-4-3-5-12(10-11)14-13(18)15-17-8-6-16(2)7-9-17/h3-5,10H,6-9H2,1-2H3,(H2,14,15,18).
What are the key properties of 1-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)thiourea?
1-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)thiourea has a molecular weight of 264.40 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)thiourea is sourced from PubChem (CID 853377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).